MMsINC Database Search


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MMsINC code: MMs00103314

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O1c2c(C=C(c3ccc(N)cc3C)C1=O)cccc2

InChI:

InChI=1/C16H13NO2/c1-10-8-12(17)6-7-13(10)14-9-11-4-2-3-5-15(11)19-16(14)18/h2-9H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2683 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.74329	SlogP: 3.03682	Reactive groups: 0

Topological Properties
Globularity: 0.0929956	Sterimol/B1: 2.20354	Sterimol/B2: 2.86989	Sterimol/B3: 4.39434
Sterimol/B4: 5.99434	Sterimol/L: 15.0827

Surface and Volume Properties
Accessible surface: 467.059	Positive charged surface: 269.367	Negative charged surface: 197.691	Volume: 246.125
Hydrophobic surface: 359.068	Hydrophilic surface: 107.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.